[QE-users] Problem using ph.x with DFPT+U in QE 6.4(.1)
Dear all, I’m testing phonon calculations using ph.x with DFPT+U from QE 6.4, however the calculation always stops at the line “Calculating the dnsorth_cart matrix…” with an output error “forrtl: severe (174): SIGSEGV, segmentation fault occurred” (Input and output attached). I ran my system without U successfully and also I ran the LiCoO2 +U example successfully on the machine. The only difference I can think of between my input file and the example file is the unit cell shape (I also tried the rrkjus pseudopotentials as in the example and it still didn’t work). I’m not sure where is the problem and how to fix it. I also tried with QE 6.4.1, but with this version, I couldn’t even run the LiCoO2+U example successfully. The phG.out file stops at the “Check: negative core charge= -0.17”, and the output error says: forrtl: severe (24): end-of-file during read, unit 99, file wfc8.dat. But the scf calculation ends normally. So I’m not sure what is the problem here. Attached are input and output files for my system LCO using QE 6.4, and the files of LiCoO2 example using QE 6.4.1. Thank you so much! Shenli Zhang Postdoc at University of Chicago <> ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] charge is wrong: smearing is needed
Dear Mohamed, At least you have an odd number of electrons but you do not specify a spin polarisation in your input. The system might well be a doublet or a quartet... You can also try using with the smearing/broadening of the occupation numbers: It does not harm, and if and when the self-consistent cycle has converged you can investigate if there is indeed a gap between the occupied and unoccupied orbitals or not. (Usually in a system with vacuum I use the mixing mode 'local-TF') Greetings from Paris, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Sat, 2 Nov 2019, Mohamed Ahmed Abd-Elati wrote: Dear all I am tried many times to do relax step for GQDs structures using an attached input file but I faced the error attached also here. I am used the same input file for the same structure in case of oxygen passivation ( not nitrogen ) and no errors appeared. thanks Mohammed A. Abdelati Assistant Lecturer Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) Department, National Institute of Laser Enhanced Sciences (NILES), Cairo University, Giza, Egypt. Mobile +20 1009752922 Home +201152605076 E-mail ma198...@yahoo.com ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] charge is wrong: smearing is needed
Dear all I am tried many times to do relax step for GQDs structures using an attached input file but I faced the error attached also here. I am used the same input file for the same structure in case of oxygen passivation ( not nitrogen ) and no errors appeared. thanks *Mohammed A. Abdelati* *Assistant Lecturer* Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) Department, National Institute of Laser Enhanced Sciences (NILES), Cairo University, Giza, Egypt. Mobile +20 1009752922 Home+201152605076 E-mailma198...@yahoo.com CRASH Description: Binary data relax.out Description: Binary data Relax.in Description: Binary data ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Fw: Problem with SOC
Dear Kostov First of all, please add your signature (affiliation/university/position) About the difference between SP and SOC calculation: The magnetism in SOC calculation in non-collinear so if you give to the code just the magnitude of the magnetic moments it could not be enough to reach the right/desired magnetic configuration. If you look for a specific magnetic configuration you could also try the "constrained magnetization". Try to add a guess on the starting angles (of the magnetic moments) About the vc-relax: It could happen if the relaxed structure is far from the starting one. Are you in the same magnetic configuration? Try the relaxation again. HTH Best G. Il giorno sab 2 nov 2019 alle ore 03:31 David Kostov ha scritto: > I am still waiting for a reply for this issue. Thank you in advance. > > > > > > - Forwarded Message - > *From:* David Kostov > *To:* Quantum ESPRESSO Users Forum > *Sent:* Wednesday, October 30, 2019, 2:43:25 p.m. CST > *Subject:* Problem with SOC > > Dear QE community > > I want to study my FM system with and without SOC included. Thus I tried > geometry optimization, vc-relax, for the two cases. > > In the FM without SOC, I got the following magnetization. In my system, > there are two magnetic atoms. So I think one atom will have 6.48/2= 3.24 > Bohr mag/cell. > > total magnetization = 6.37 Bohr mag/cell > absolute magnetization= 6.48 Bohr mag/cell > > > However, in the FM+SOC, the magnetization results for the final structure > in the vc-relax process is zero. > > total magnetization =-0.00-0.00 0.00 Bohr mag/cell > absolute magnetization= 0.00 Bohr mag/cell > > > I am little bit not clear with this situation. Can someone please clarify > me what this results tells me in the FM+SOC case ? (is this converging to > a NM case? I mean since absolute mag=0?) > > But in the input script, I defined in a way the system is FM. > > input in the FM+SOC > . > > > nat = 6, > ntyp = 2, > degauss = 0.12, > ibrav = 0, > ecutwfc = 140, > nbnd=50, > occupations = 'smearing', > smearing = 'mp', > starting_magnetization(1)=0.1, > starting_magnetization(2)=0.0, > noncolin= .true. > lspinorb= .true. > > > > > > The other problem I am facing is when I check the scf calculation with the > converged final lattice and atomic coordinates (of course with the same > input SYSTEM data above), the pressure is very high at the end, around > 40GPa. I m not sure what is wrong with the calculation. > > Thank you in advance > > D. > > > > > > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- *** Guido Menichetti Post-Doc researcher in Condensed matter physics Istituto Italiano di Tecnologia Theory and technology of 2D materials Address: Via Morego, 30, 16163 Genova Email: guido.meniche...@iit.it guido.meniche...@df.unipi.it menichetti.gu...@gmail.com ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
